1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM339441 reference chebi:130792 formula C31H34F4N4O6S global charge 0 mol weight 666.694 InChIKey VBIHEYQLZSGFAG-NCXSOUSFSA-N InChI InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20-,28-/m1/s1 SMILES C[C@@H]1CN([C@H](C)CO)C(=O)CC2=C(C=CC(NC(=O)NC3=CC=C(C(F)(F)F)C=C3)=C2)O[C@@H]1CN(C)S(=O)(=O)C1=CC=C(F)C=C1 MNX internals InChI (mnx) InChI=1/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20-,28-/m1/s1 SMILES (mnx) [CH3:1][C@@H:19]1[CH2:16][N:39]([C@H:20]([CH3:2])[CH2:18][OH:40])[C:29](=[O:41])[CH2:15][C:21]2=[C:27]([CH:13]=[CH:10][C:25]([NH:37][C:30]([NH:36][C:24]3=[CH:9][CH:5]=[C:22]([C:31]([F:33])([F:34])[F:35])[CH:4]=[CH:8]3)=[O:42])=[CH:14]2)[O:45][C@@H:28]1[CH2:17][N:38]([CH3:3])[S:46]([C:26]1=[CH:12][CH:7]=[C:23]([F:32])[CH:6]=[CH:11]1)(=[O:43])=[O:44]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0